Rel-ethyl (1R,2R)-2-phenylcyclopropane-1-carboxylate

Introduction

CAS No. :	946-39-4	MDL No. :	MFCD00019221
Formula :	C12H14O2	Boiling Point :	-
Linear Structure Formula :	C2H3C7H6CO2C2H5	InChI Key :	SRGUIJLJERBBCM-WDEREUQCSA-N
M.W :	190.24	Pubchem ID :	252496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.61
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.548 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.573 mg/ml ; 0.00301 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.107 mg/ml ; 0.000564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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